relax SVN archive

Small fix for the indicies to the errors and values numpy array.

Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion models for Clustered analysis.

Added a self.frqs_a as a multidimensional numpy array.

Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion models for Clustered analysis.

Made copies of numpy arrays instead of creating from new.

Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion models for Clustered analysis.

Added searching for enviroment variable PYTHON_INCLUDE_DIR if Python.h is not found in
standard python library.

This can be very handsome, if one has a python virtual enviroment for multiple users.

This relates to the wiki page:
http://wiki.nmr-relax.com/Epd_canopy

Removed unused import of numpy.

Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion models for Clustered analysis.

Changed all calls to numpy np.X functions to just the numpy function in lib/dispersion/cr72.py.

Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion models for Clustered analysis.

Removed unused import of numpy.

Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion models for Clustered analysis.

Changed all calls to numpy np.X functions to just the numpy function.

Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion models for Clustered analysis.

Timing is now showing, 17% loss per single spin, but but 277 % gain on 100 spin.
3 fields, 1000 iterations.
1 spin
1 0.000 0.000 0.677 0.677 <string>:1(<module>)
1 0.001 0.001 0.677 0.677 pf:419(single)
1000 0.002 0.000 0.671 0.001 pf:405(calc)
1000 0.009 0.000 0.669 0.001 relax_disp.py:979(func_CR72_full)
1000 0.102 0.000 0.655 0.001 relax_disp.py:507(calc_CR72_chi2)
1003 0.160 0.000 0.365 0.000 cr72.py:101(r2eff_CR72)
23029 0.188 0.000 0.188 0.000 {numpy.core.multiarray.array}
4003 0.119 0.000 0.182 0.000 numeric.py:1862(allclose)

100 spin
1 0.000 0.000 19.783 19.783 <string>:1(<module>)
1 0.002 0.002 19.783 19.783 pf:441(cluster)
1000 0.004 0.000 19.665 0.020 pf:405(calc)
1000 0.013 0.000 19.661 0.020 relax_disp.py:979(func_CR72_full)
1000 6.541 0.007 19.634 0.020 relax_disp.py:507(calc_CR72_chi2)
916108 11.127 0.000 11.127 0.000 {numpy.core.multiarray.array}
1300 1.325 0.001 2.026 0.002 cr72.py:101(r2eff_CR72)
4300 0.495 0.000 0.634 0.000 numeric.py:1862(allclose)

Just a tiny little more speed, by removing temporary storage of chi2 calculation.

Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion models for Clustered analysis.

Moved the data filling of special numpy array errors and values, to initialization of Dispersion class.

These values does not change, and can safely be stored outside.

Task #7807 (https://gna.org/task/index.php?7807): Speed-up of dispersion models for Clustered analysis.